methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate

C14H17ClN2O4 — CID 92682509

IUPACmethyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)N1C[C@H](C)Oc2ccc(Cl)cc21
InChIInChI=1S/C14H17ClN2O4/c1-9-8-17(14(19)16-6-5-13(18)20-2)11-7-10(15)3-4-12(11)21-9/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,19)/t9-/m0/s1
InChIKeyHCJQBVOFRWDFCG-VIFPVBQESA-N
MW312.75 g/mol
LogP2.20
Rot. Bonds3

About methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate

methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate (PubChem CID 92682509) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate
PubChem CID92682509
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Namemethyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)N1C[C@H](C)Oc2ccc(Cl)cc21
InChIInChI=1S/C14H17ClN2O4/c1-9-8-17(14(19)16-6-5-13(18)20-2)11-7-10(15)3-4-12(11)21-9/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,19)/t9-/m0/s1
InChIKeyHCJQBVOFRWDFCG-VIFPVBQESA-N
XLogP2.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521456
6-chloro-N-[1-(dimethylamino)-2-methylpropan-2-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 167958422
(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92701420
(2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92682505
(2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92668144
N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 75424854
ethyl 3-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate
CID 22521462
methyl 3-[(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]propanoate
CID 46272188
N-(5-chloro-2-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521403
1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 71993834
N-benzyl-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110748689
methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate
CID 75511027

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate (CID 92682509) is methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)N1C[C@H](C)Oc2ccc(Cl)cc21.
What is the InChIKey of methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate?
The InChIKey is HCJQBVOFRWDFCG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9-8-17(14(19)16-6-5-13(18)20-2)11-7-10(15)3-4-12(11)21-9/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,19)/t9-/m0/s1.
What are the key properties of methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate?
methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate has a molecular weight of 312.75 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 92682509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).